benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

C28H26N4O3S — CID 168612910

IUPACbenzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H26N4O3S/c1-34-26-16-21(17-30-32-28(29)36-19-20-8-3-2-4-9-20)14-15-25(26)35-18-27(33)31-24-13-7-11-22-10-5-6-12-23(22)24/h2-17H,18-19H2,1H3,(H2,29,32)(H,31,33)
InChIKeyVEDPRUSFYQGAAK-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.45
Rot. Bonds9

About benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612910) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612910
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Namebenzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H26N4O3S/c1-34-26-16-21(17-30-32-28(29)36-19-20-8-3-2-4-9-20)14-15-25(26)35-18-27(33)31-24-13-7-11-22-10-5-6-12-23(22)24/h2-17H,18-19H2,1H3,(H2,29,32)(H,31,33)
InChIKeyVEDPRUSFYQGAAK-UHFFFAOYSA-N
XLogP5.45
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-N-naphthalen-1-ylacetamide
CID 168592112
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613022
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612910) is benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is VEDPRUSFYQGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-34-26-16-21(17-30-32-28(29)36-19-20-8-3-2-4-9-20)14-15-25(26)35-18-27(33)31-24-13-7-11-22-10-5-6-12-23(22)24/h2-17H,18-19H2,1H3,(H2,29,32)(H,31,33).
What are the key properties of benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 498.61 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).